diethyl 7-benzyl-3,3-dioctyl-2,4-dihydro-[1,4]dioxepino[2,3-c]pyrrole-6,8-dicarboxylate

C36H55NO6 — CID 10995576

IUPACdiethyl 7-benzyl-3,3-dioctyl-2,4-dihydro-[1,4]dioxepino[2,3-c]pyrrole-6,8-dicarboxylate
SMILESCCCCCCCCC1(CCCCCCCC)COc2c(c(C(=O)OCC)n(Cc3ccccc3)c2C(=O)OCC)OC1
InChIInChI=1S/C36H55NO6/c1-5-9-11-13-15-20-24-36(25-21-16-14-12-10-6-2)27-42-32-30(34(38)40-7-3)37(26-29-22-18-17-19-23-29)31(33(32)43-28-36)35(39)41-8-4/h17-19,22-23H,5-16,20-21,24-28H2,1-4H3
InChIKeyNAFDVSDFKVHYPO-UHFFFAOYSA-N
MW597.84 g/mol
LogP9.15
Rot. Bonds20

About diethyl 7-benzyl-3,3-dioctyl-2,4-dihydro-[1,4]dioxepino[2,3-c]pyrrole-6,8-dicarboxylate

diethyl 7-benzyl-3,3-dioctyl-2,4-dihydro-[1,4]dioxepino[2,3-c]pyrrole-6,8-dicarboxylate (PubChem CID 10995576) has the molecular formula C36H55NO6 and a molecular weight of 597.84 g/mol. Its IUPAC name is diethyl 7-benzyl-3,3-dioctyl-2,4-dihydro-[1,4]dioxepino[2,3-c]pyrrole-6,8-dicarboxylate.

Molecular Properties

Compound Namediethyl 7-benzyl-3,3-dioctyl-2,4-dihydro-[1,4]dioxepino[2,3-c]pyrrole-6,8-dicarboxylate
PubChem CID10995576
Molecular FormulaC36H55NO6
Molecular Weight597.84 g/mol
Exact Mass597.40
IUPAC Namediethyl 7-benzyl-3,3-dioctyl-2,4-dihydro-[1,4]dioxepino[2,3-c]pyrrole-6,8-dicarboxylate
SMILESCCCCCCCCC1(CCCCCCCC)COc2c(c(C(=O)OCC)n(Cc3ccccc3)c2C(=O)OCC)OC1
InChIInChI=1S/C36H55NO6/c1-5-9-11-13-15-20-24-36(25-21-16-14-12-10-6-2)27-42-32-30(34(38)40-7-3)37(26-29-22-18-17-19-23-29)31(33(32)43-28-36)35(39)41-8-4/h17-19,22-23H,5-16,20-21,24-28H2,1-4H3
InChIKeyNAFDVSDFKVHYPO-UHFFFAOYSA-N
XLogP9.15
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.84
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 7-benzyl-3,3-dioctyl-2,4-dihydro-[1,4]dioxepino[2,3-c]pyrrole-6,8-dicarboxylate?
The IUPAC name of diethyl 7-benzyl-3,3-dioctyl-2,4-dihydro-[1,4]dioxepino[2,3-c]pyrrole-6,8-dicarboxylate (CID 10995576) is diethyl 7-benzyl-3,3-dioctyl-2,4-dihydro-[1,4]dioxepino[2,3-c]pyrrole-6,8-dicarboxylate.
What is the SMILES notation for diethyl 7-benzyl-3,3-dioctyl-2,4-dihydro-[1,4]dioxepino[2,3-c]pyrrole-6,8-dicarboxylate?
The canonical SMILES for diethyl 7-benzyl-3,3-dioctyl-2,4-dihydro-[1,4]dioxepino[2,3-c]pyrrole-6,8-dicarboxylate is CCCCCCCCC1(CCCCCCCC)COc2c(c(C(=O)OCC)n(Cc3ccccc3)c2C(=O)OCC)OC1.
What is the InChIKey of diethyl 7-benzyl-3,3-dioctyl-2,4-dihydro-[1,4]dioxepino[2,3-c]pyrrole-6,8-dicarboxylate?
The InChIKey is NAFDVSDFKVHYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H55NO6/c1-5-9-11-13-15-20-24-36(25-21-16-14-12-10-6-2)27-42-32-30(34(38)40-7-3)37(26-29-22-18-17-19-23-29)31(33(32)43-28-36)35(39)41-8-4/h17-19,22-23H,5-16,20-21,24-28H2,1-4H3.
What are the key properties of diethyl 7-benzyl-3,3-dioctyl-2,4-dihydro-[1,4]dioxepino[2,3-c]pyrrole-6,8-dicarboxylate?
diethyl 7-benzyl-3,3-dioctyl-2,4-dihydro-[1,4]dioxepino[2,3-c]pyrrole-6,8-dicarboxylate has a molecular weight of 597.84 g/mol, XLogP of 9.15, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 7-benzyl-3,3-dioctyl-2,4-dihydro-[1,4]dioxepino[2,3-c]pyrrole-6,8-dicarboxylate is sourced from PubChem (CID 10995576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).